Geometry & MOs

Info

ID:	49679
PubChem CID:	11533532
Reduced:	N3C16H16 (1)
Stoich.:	A3B16C16 (1)
Weight, g/mol:	506.183316
ΔH_f, kcal/mol:	99.21
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777195
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[N+]2=CN(C=C2)CC3=CC=CC=N3

DOS

IR

Vibrations